3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide

C20H23FN4O3 — CID 138753248

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
SMILESCOc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
InChIInChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyVDAMWMOTTUWVPR-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.82
Rot. Bonds7

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide (PubChem CID 138753248) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
PubChem CID138753248
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
SMILESCOc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
InChIInChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyVDAMWMOTTUWVPR-UHFFFAOYSA-N
XLogP1.82
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide (CID 138753248) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide is COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide?
The InChIKey is VDAMWMOTTUWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide has a molecular weight of 386.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 138753248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).